2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C11H14N2S — CID 79841256

IUPAC2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3
InChIKeyRANGIXHAOGTFIH-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.82
Rot. Bonds

About 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 79841256) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID79841256
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3
InChIKeyRANGIXHAOGTFIH-UHFFFAOYSA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 79841256) is 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is RANGIXHAOGTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3.
What are the key properties of 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 79841256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).